3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
3.3717 -0.1658 0.8017 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5755 -0.3075 -1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 -1.7067 0.5433 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4798 1.9491 -1.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5954 1.9354 1.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8952 -2.5653 -0.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 1.6358 0.6507 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3689 0.2982 1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8206 0.4181 -1.2841 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0343 -4.1292 -0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9257 2.6966 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3169 -1.6703 1.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3148 -0.4244 -2.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 -0.4611 0.1558 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5788 0.7345 -0.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5912 0.7344 0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9503 -1.9790 0.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2670 0.4960 -0.0799 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9918 0.2317 0.9018 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5348 -2.3555 -0.2910 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0084 -0.3849 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3703 -0.2859 0.4397 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0265 0.5211 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2921 -3.8580 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 0.5086 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8704 1.7173 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5722 -0.4856 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1212 1.9316 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8231 -0.2712 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 0.9375 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4017 1.1609 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 3.6460 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6196 -1.7498 2.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5366 0.4861 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8602 0.7614 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1410 -0.0967 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7948 -0.0920 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1572 -2.3722 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8212 1.4425 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 0.0981 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3541 -2.0529 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3161 -1.3756 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2486 -0.2901 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5492 0.0095 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1496 -0.3936 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3975 1.3724 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -4.2006 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9814 -4.4203 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0919 1.8871 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4862 2.0468 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7216 -2.2198 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9356 1.7763 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7398 0.2858 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1687 -5.0892 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3240 2.8784 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5499 -1.0774 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4500 1.9533 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 3.1480 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0901 4.3540 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8452 4.1977 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3536 -2.7504 3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6894 -1.5917 2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0367 -1.0145 3.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5461 -0.2921 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7996 1.5578 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5882 1.0501 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1835 -0.2245 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 49 1 0 0 0 0
5 16 1 0 0 0 0
5 50 1 0 0 0 0
6 17 1 0 0 0 0
6 51 1 0 0 0 0
7 19 1 0 0 0 0
7 52 1 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
9 23 1 0 0 0 0
9 53 1 0 0 0 0
10 24 1 0 0 0 0
10 54 1 0 0 0 0
11 26 1 0 0 0 0
11 32 1 0 0 0 0
12 27 1 0 0 0 0
12 33 1 0 0 0 0
13 35 1 0 0 0 0
13 67 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
31 34 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 35 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R,4S,5R,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,5-diol
4.2 InChI
InChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(31-2)17(12)34-20-16(27)18(15(26)14(8-24)33-20)35-21-19(28)22(29,9-25)10-32-21/h3-4,6-7,14-16,18-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,15-,16-,18+,19+,20+,21+,22-/m1/s1
4.3 InChIKey
LPFQFJKAHSGCFJ-LJIKAXRCSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)OC3C(C(CO3)(CO)O)O)O)OC)C=CCO
4.5 Isomeric SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)OC)/C=C/CO
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
